Database ID Name CAS SMILES (Co) ROMol 3DMol QED MW ALOGP HBA HBD PSA ROTB AROM ALERTS Num Ring Num Ar Ring Num ArHetcy Num Hetcy Num Hetatm Num Spiro Frac Sp3 MR NPR1 NPR2 Geometry
0 R-BIND (SM) 0001 5FDQD NaN CC(CCN1C2=CC(C)=C(C)C=C2N=C2C(=O)[N-]C(=O)N=C12)C1=CC=C(F)C=C1
Mol
Mol
 0.499466 391.426 3.16344 5 0 78.95 4 4 1 4 2 0 2 7 0 0.272727 108.9160 0.362420 0.713712 Disc-like
1 R-BIND (SM) 0002 Ribocil-B 1825355-55-2 CNC1=NC=C(C[NH+]2CCC[C@@H](C2)C2=NC(=CC(=O)N2)C2=CC=CS2)C=N1
Mol
Mol
 0.618004 383.501 1.29260 5 3 88.00 5 3 0 4 3 3 4 8 0 0.368421 106.1251 0.275622 0.782037 Balanced
2 R-BIND (SM) 0003 Ribocil-C 1825355-56-3 O=C1NC(=NC(=C1)C1=CC=CS1)[C@H]1CCCN(CC2=CN(C=N2)C2=NC=CC=N2)C1
Mol
Mol
 0.534742 419.514 2.85370 6 1 92.59 5 4 0 5 4 4 5 9 0 0.285714 114.5767 0.255593 0.822993 Balanced
3 R-BIND (SM) 0004 Roseoflavin 51093-55-1 CN(C)C1=CC2=C(C=C1C)N=C1C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)CO
Mol
Mol
 0.327484 404.403 -2.33688 10 4 163.11 6 3 1 3 1 0 2 11 0 0.444444 104.1802 0.450893 0.623421 Disc-like
4 R-BIND (SM) 0005 2,6-Diaminopurine 1904-98-9 NC1=NC(N)=C2NC=NC2=N1
Mol
Mol
 0.469731 150.145 -0.48270 5 3 106.50 0 2 0 2 2 2 2 6 0 0.000000 40.5085 0.352806 0.652801 Disc-like
5 R-BIND (SM) 0006 Pyrithiamine 5593-78-2 CC1=NC(N)=C(C[N+]2=CC=CC(CCO)=C2C)C=N1
Mol
Mol
 0.786063 259.333 0.54624 4 2 75.91 4 2 1 2 2 2 2 5 0 0.357143 72.4472 0.214263 0.932162 Balanced
6 R-BIND (SM) 0007 2-Amino-N6-Hydroxyadenine 7269-57-0 NC1=[NH+]\C(=N/O)C2=C(N1)N=CN2
Mol
Mol
 0.284547 167.152 -1.42280 3 4 117.22 0 2 2 2 2 2 2 7 0 0.000000 38.7620 0.437697 0.562679 Disc-like
7 R-BIND (SM) 0008 PC1 1004-75-7 NC1=NC(=O)C(N)=C(N)N1
Mol
Mol
 0.350339 141.134 -1.48350 5 4 123.81 0 1 0 1 1 1 1 6 0 0.000000 38.0949 0.412503 0.602104 Disc-like
8 R-BIND (SM) 0009 Chelerythrine 34316-15-9 COC1=C(OC)C2=C(C=C1)C1=C(C3=C(C=C1)C=C1OCOC1=C3)[N+](C)=C2
Mol
Mol
 0.408941 348.378 3.71660 4 0 40.80 2 4 2 5 4 1 2 5 0 0.190476 99.3630 0.137042 0.872364 Balanced
9 R-BIND (SM) 0010 Dequalinium 522-51-0 CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=CC=CC=C12
Mol
Mol
 0.209367 456.678 6.17024 2 2 59.80 11 4 2 4 4 2 2 4 0 0.400000 143.5208 0.134026 0.918931 Balanced
10 R-BIND (SM) 0011 Harmane 486-84-0 CC1=NC=CC2=C1NC1=C2C=CC=C1
Mol
Mol
 0.568427 182.226 3.02452 1 1 28.68 0 3 0 3 3 2 2 2 0 0.083333 58.3367 0.241931 0.760640 Balanced
11 R-BIND (SM) 0012 Harmine 343-27-1 COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1
Mol
Mol
 0.672864 212.252 3.03312 2 1 37.91 1 3 0 3 3 2 2 3 0 0.153846 64.8887 0.173147 0.830058 Balanced
12 R-BIND (SM) 0013 Proflavine 92-62-6 NC1=CC2=[NH+]C3=CC(N)=CC=C3C=C2C=C1
Mol
Mol
 0.439793 210.260 1.97150 2 2 66.18 0 3 2 3 3 1 1 3 0 0.000000 66.8345 0.142836 0.859464 Balanced
13 R-BIND (SM) 0014 Staurosporine 62996-74-1 C[NH2+][C@H]1CC2OC(C)([C@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O
Mol
Mol
 0.418357 467.549 3.32780 3 2 74.03 2 5 0 8 5 2 5 7 0 0.321429 134.4376 0.514461 0.635676 Disc-like
14 R-BIND (SM) 0015 Pentamidine 100-33-4 NC(=[NH2+])C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=[NH2+])C=C1
Mol
Mol
 0.257572 342.443 -0.75650 4 4 121.68 10 2 3 2 2 0 0 6 0 0.263158 98.1686 0.106198 0.931874 Balanced
15 R-BIND (SM) 0016 Methylquinolinium 15 1463610-20-9 C[N+]1=C(C=CC2=CC3=CC=CC=C3N2)C=CC2=CC=CC=C12
Mol
Mol
 0.529327 285.370 4.31600 0 1 19.67 2 4 1 4 4 2 2 2 0 0.050000 92.3507 0.072010 0.928571 Balanced
16 R-BIND (SM) 0017 Methylquinolinium 16 1011833-37-6 CCN1C2=C(C=CC=C2)C2=C1C=CC(\C=C\C1=[N+](C)C3=CC=CC=C3C=C1)=C2
Mol
Mol
 0.349621 363.484 5.96250 0 0 8.81 3 5 1 5 5 2 2 2 0 0.115385 119.1700 0.110049 0.896679 Balanced
17 R-BIND (SM) 0018 Methylquinolinium 22 1463610-24-3 C[NH+]1CCN(CC1)C1=CC(\C=C\C2=CC=C(C=C2)N2CCOCC2)=[N+](C)C2=CC=CC=C12
Mol
Mol
 0.641056 430.596 2.00600 3 1 24.03 4 3 1 5 3 1 3 5 0 0.370370 132.3597 0.182009 0.840927 Balanced
18 R-BIND (SM) 0019 Methylquinolinium 23 1463610-28-7 C[NH+]1CCN(CC1)C1=CC(C=CC2=CC3=CC=CC=C3N2)=[N+](C)C2=CC=CC=C12
Mol
Mol
 0.522328 384.527 2.65070 1 2 27.35 3 4 1 5 4 2 3 4 0 0.240000 121.1844 0.467526 0.825163 Balanced
19 R-BIND (SM) 0020 Methylquinolinium 24 1463610-11-8 CCN1C2=C(C=CC=C2)C2=C1C=CC(\C=C\C1=[N+](C)C3=CC=CC=C3C(=C1)N1CC[NH+](C)CC1)=C2
Mol
Mol
 0.394193 462.641 4.29720 1 1 16.49 4 5 1 6 5 2 3 4 0 0.258065 148.0037 0.208796 0.816352 Balanced
20 R-BIND (SM) 0021 Compound 1 502173-49-1 NC1=CC=C(C=C1)C1=CC2=CC=C(C=C2N1)C1=[NH+]CCN1
Mol
Mol
 0.524596 277.351 0.84750 2 4 67.81 2 3 1 4 3 1 2 4 0 0.117647 86.0885 0.073360 0.934461 Balanced
21 R-BIND (SM) 0022A Compound 2 502139-01-7 NC(=[NH2+])C1=CC=C(NC2=CC=C(C=C2)C2=CC3=CC=C(C=C3N2)C(N)=[NH2+])C=C1
Mol
Mol
 0.225910 370.460 0.50730 3 6 131.04 5 4 2 4 4 1 1 6 0 0.000000 113.9030 0.064257 0.949170 Balanced
22 R-BIND (SM) 0022B Compound 2 502139-01-7 NC(=[NH2+])C1=CC=C(NC2=CC=C(C=C2)C2=CC3=CC=C(C=C3N2)C(N)=[NH2+])C=C1
Mol
Mol
 0.225910 370.460 0.50730 3 6 131.04 5 4 2 4 4 1 1 6 0 0.000000 113.9030 0.064257 0.949170 Balanced
23 R-BIND (SM) 0023 Compound 4 88495-92-5 C[N+]1=CC=C(NC2=CC=C(NC(=O)C3=CC=C(NC4=C5C=C(N)C=CC5=[N+](C)C=C4)C=C3)C=C2)C=C1
Mol
Mol
 0.209259 476.584 4.81050 4 4 86.94 6 5 2 5 5 2 2 7 0 0.068966 144.5570 0.077834 0.984292 Balanced
24 R-BIND (SM) 0024 RGB-1 930455-91-7 O=C1N2CC3=NC4=C(C(=CS4)C4=CC=CO4)C(=O)N3CC2=NC2=C1C(=CS2)C1=CC=CO1
Mol
Mol
 0.384431 460.496 4.15940 6 0 96.06 2 7 0 7 6 6 7 10 0 0.090909 121.3680 0.131984 0.871216 Balanced
25 R-BIND (SM) 0025 Benzimidazole 1 (2014) 1311982-88-3 C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C
Mol
Mol
 0.124087 589.809 5.13520 4 3 123.45 11 3 4 4 3 1 2 10 0 0.575758 174.1321 0.141517 0.959225 Balanced
26 R-BIND (SM) 0026 D6 94345-49-0 NC(=[NH2+])NC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1
Mol
Mol
 0.164048 314.349 -2.12280 6 6 153.58 4 2 4 2 2 0 0 8 0 0.000000 87.3275 0.049735 0.992408 Balanced
27 R-BIND (SM) 0027A Hydroxyellipticine 1a 70173-34-1 CC1=C2C=C[N+](CCN3CCCCC3)=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1
Mol
Mol
 0.515989 374.508 4.57014 2 2 43.14 3 4 1 5 4 2 3 4 0 0.375000 114.9355 0.198143 0.896808 Balanced
28 R-BIND (SM) 0027B Hydroxyellipticine 1a 70173-34-1 CC1=C2C=C[N+](CCN3CCCCC3)=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1
Mol
Mol
 0.515989 374.508 4.57014 2 2 43.14 3 4 1 5 4 2 3 4 0 0.375000 114.9355 0.198143 0.896808 Balanced
29 R-BIND (SM) 0028 Benzimidazole 1 (2015) 51877-67-9 [O-][N+](=O)C1=CC=C2NC(CCCC3=NC4=CC(=CC=C4N3)[N+]([O-])=O)=NC2=C1
Mol
Mol
 0.394987 366.337 3.43090 6 2 143.64 6 4 2 4 4 2 2 10 0 0.176471 97.5212 0.131073 0.940248 Balanced
30 R-BIND (SM) 0029 Benzimidazole 16 (2015) 305359-55-1 O=C(NC1=CC=C(C=C1)C1=NC2=CC(NC(=O)C3=CC=CO3)=CC=C2N1)C1=CC=CO1
Mol
Mol
 0.379147 412.405 4.92050 5 3 113.16 5 5 0 5 5 3 3 8 0 0.000000 114.8521 0.034034 0.965966 Balanced
31 R-BIND (SM) 0030 Benzimidazole 17 (2015) 313401-65-9 ClC1=CC=C(C=C1)C1=CC=C(O1)C(=O)NC1=CC=C(C=C1)C1=NC2=CC=CC=C2N1
Mol
Mol
 0.358015 413.864 6.39560 3 2 70.92 4 5 0 5 5 2 2 6 0 0.000000 118.6369 0.075500 0.924500 Balanced
32 R-BIND (SM) 0031 H1 4402-18-0 NC1=CC(=CC=C1)C1=NC2=CC(=CC=C2N1)C1=CC=C2NC(=NC2=C1)C1=CC(N)=CC=C1
Mol
Mol
 0.281312 416.488 5.60460 4 4 109.40 3 6 1 6 6 2 2 6 0 0.000000 130.8782 0.074135 0.939786 Balanced
33 R-BIND (SM) 0032 Lomofungin 26786-84-5 COC(=O)C1=C2NC3=C([O-])C=C(O)C(C=O)=C3N=C2C(=O)C=C1
Mol
Mol
 0.397396 313.245 0.40620 7 2 132.41 2 3 3 3 1 0 1 8 0 0.066667 76.8235 0.310724 0.696560 Disc-like
34 R-BIND (SM) 0033A Naphthyridine 2 522606-67-3 NC1=NC(=CC2=C(C#N)C(=NC(N)=C12)N1CCCC1)N1CCCC1
Mol
Mol
 0.868036 323.404 1.86628 7 2 108.09 2 2 0 4 2 2 4 7 0 0.470588 95.9718 0.235851 0.800673 Balanced
35 R-BIND (SM) 0033B Naphthyridine 2 522606-67-3 NC1=NC(=CC2=C(C#N)C(=NC(N)=C12)N1CCCC1)N1CCCC1
Mol
Mol
 0.868036 323.404 1.86628 7 2 108.09 2 2 0 4 2 2 4 7 0 0.470588 95.9718 0.235851 0.800673 Balanced
36 R-BIND (SM) 0034 p1 1209900-27-5 O=C(NC1=CC=CC=N1)C1=CC(OCC2=CSC=N2)=CC=C1
Mol
Mol
 0.784400 311.366 3.36940 4 1 64.11 5 3 0 3 3 2 2 6 0 0.062500 85.0782 0.124757 0.935033 Balanced
37 R-BIND (SM) 0035 p7 846602-20-8 FC1=CC=C(C=C1)C(=O)NC1=CC=C(NC(=O)C2=CC=NC=C2)C=N1
Mol
Mol
 0.766573 336.326 3.12030 4 2 83.98 4 3 0 3 3 2 2 7 0 0.000000 90.7804 0.037924 0.962076 Balanced
38 R-BIND (SM) 0036 Pyrvinium 7187-62-4 CN(C)C1=CC=C2C(C=CC(\C=C\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)=[N+]2C)=C1
Mol
Mol
 0.435793 382.531 5.30824 1 0 12.05 4 4 1 4 4 2 2 3 0 0.192308 123.6220 0.066841 0.943582 Balanced
39 R-BIND (SM) 0037 NVS-SM1 1562338-42-4 CC1(C)CC(CC(C)(C)[NH2+]1)OC1=CC=C(N=N1)C1=CC=C(C=C1O)C1=CNN=C1
Mol
Mol
 0.631682 394.499 2.90110 5 3 100.53 4 3 0 4 3 2 3 7 0 0.409091 110.4479 0.101988 0.958116 Balanced
40 R-BIND (SM) 0038 NVS-SM2 1562333-92-9 CN(C1CC(C)(C)[NH2+]C(C)(C)C1)C1=CC=C(N=N1)C1=CC=C(C=C1O)C1=CNN=C1
Mol
Mol
 0.618110 407.542 2.95850 5 3 94.54 4 3 0 4 3 2 3 7 0 0.434783 118.2229 0.116433 0.946181 Balanced
41 R-BIND (SM) 0039 IRAB NaN C[NH+](C)CCCN1C(N)=[NH+]C2=C1C1=C(OC(C[NH+](C)C)=C1)C=C2
Mol
Mol
 0.543642 318.445 -1.03710 2 3 67.11 6 3 0 3 3 2 2 6 0 0.470588 91.4875 0.413238 0.692413 Disc-like
42 R-BIND (SM) 0040 Benzimidazole 3 578709-46-3 C[NH+](C)CCCOC1=CC=C2[NH+]=C(N)N(CCC[NH+](C)C)C2=C1
Mol
Mol
 0.491461 322.477 -1.51440 2 3 63.20 9 2 1 2 2 1 1 6 0 0.588235 92.9905 0.179749 0.874119 Balanced
43 R-BIND (SM) 0041 Benzimidazole 10 705285-69-4 C[NH+](C)CCCOC1=CC=C2N=C3NCC(C[NH+](C)C)CN3C2=C1
Mol
Mol
 0.577915 333.480 -0.86410 3 3 47.96 7 2 1 3 2 1 2 6 0 0.611111 97.1801 0.177895 0.937002 Balanced
44 R-BIND (SM) 0042 Benzimidazole 11 / Isis-11 NaN C[NH+](C)CCCN1C(N)=[NH+]C2=CC=C3OC(CC[NH+](C)C)CC3=C12
Mol
Mol
 0.571731 334.488 -1.58970 2 3 63.20 7 2 0 3 2 1 2 6 0 0.611111 95.6155 0.359756 0.784228 Balanced
45 R-BIND (SM) 0043 Benzimidazole 12 705285-08-1 C[NH+](C)CCCN1C(N)=[NH+]C2=CC=C3OCC(C[NH+](C)C)CC3=C12
Mol
Mol
 0.587776 334.488 -1.73220 2 3 63.20 6 2 0 3 2 1 2 6 0 0.611111 95.5675 0.387922 0.784968 Balanced
46 R-BIND (SM) 0044 Benzimidazole 13 / Isis-13 705285-19-4 C[NH+](C)CC1CNC2=[NH+]C3=CC=C4OCC(C[NH+](C)C)CC4=C3N2C1
Mol
Mol
 0.620590 346.499 -1.66280 2 3 49.21 4 2 0 4 2 1 3 6 0 0.631579 98.5178 0.271657 0.838523 Balanced
47 R-BIND (SM) 0045 Isis-22 1334237-95-4 C[NH+](C)CC1CC2=C3N4CC(C[NH+](C)C)CNC4=[NH+]C3=CC=C2O1
Mol
Mol
 0.612027 332.472 -1.91040 2 3 49.21 4 2 0 4 2 1 3 6 0 0.611111 93.9488 0.302833 0.760892 Balanced
48 R-BIND (SM) 0046A DB213 209163-39-3 C[NH+](C)CCCNC(=[NH2+])C1=CC=C(C=C1)C(=[NH2+])NCCC[NH+](C)C
Mol
Mol
 0.146858 336.528 -5.05360 2 6 84.12 10 1 3 1 1 0 0 6 0 0.555556 99.1056 0.123115 0.967136 Balanced
49 R-BIND (SM) 0046B DB213 209163-39-3 C[NH+](C)CCCNC(=[NH2+])C1=CC=C(C=C1)C(=[NH2+])NCCC[NH+](C)C
Mol
Mol
 0.146858 336.528 -5.05360 2 6 84.12 10 1 3 1 1 0 0 6 0 0.555556 99.1056 0.123115 0.967136 Balanced
50 R-BIND (SM) 0047 Clomiphene 911-45-5 CC[NH+](CC)CCOC1=CC=C(C=C1)C(=C(\Cl)C1=CC=CC=C1)\C1=CC=CC=C1
Mol
Mol
 0.485229 406.977 5.14550 1 1 13.67 9 3 1 3 3 0 0 3 0 0.230769 123.5017 0.270475 0.797272 Balanced
51 R-BIND (SM) 0048 Cyproheptadine 969-33-5 C[NH+]1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2
Mol
Mol
 0.647339 288.414 3.28080 0 1 4.44 0 3 0 4 2 0 1 1 0 0.238095 93.6887 0.528544 0.659587 Disc-like
52 R-BIND (SM) 0049 4478-7480 327070-66-6 CCC1=C(C)C=C2C(N)=C(SC2=N1)C(=O)NC1=CC(=CC=C1)C(F)(F)F
Mol
Mol
 0.671342 379.407 5.02042 3 2 68.01 3 3 0 3 3 2 2 8 0 0.222222 97.5446 0.102522 0.914423 Balanced
53 R-BIND (SM) 0050 Aminoquinolone 7a 148927-34-8 CC(C)(C)N1C=C(C([O-])=O)C(=O)C2=CC(N)=C(C=C12)N1CCN(CC1)C1=NC=CC=C1
Mol
Mol
 0.638694 420.493 1.42380 7 1 107.52 3 3 1 4 3 2 3 8 0 0.347826 120.6099 0.154455 0.888320 Balanced
54 R-BIND (SM) 0051 Aminoquinolone 8a 304897-77-6 NC1=C(C=C2N(C=C(C([O-])=O)C(=O)C2=C1)C1CC1)N1CCN(CC1)C1=NC=CC=C1
Mol
Mol
 0.646605 404.450 1.00370 7 1 107.52 4 3 1 5 3 2 3 8 0 0.318182 113.8849 0.134647 0.900605 Balanced
55 R-BIND (SM) 0052 Aminoquinolone 22a 304897-85-6 CN1C=C(C([O-])=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(CC1)C1=NC=CC=C1
Mol
Mol
 0.666471 381.387 0.76270 6 0 81.50 3 3 0 4 3 2 3 8 0 0.250000 102.1405 0.093451 0.937651 Balanced
56 R-BIND (SM) 0053 WM5 304897-80-1 CN1C=C(C([O-])=O)C(=O)C2=CC(N)=C(C=C12)N1CCN(CC1)C1=CC=CC=N1
Mol
Mol
 0.649081 378.412 0.20580 7 1 107.52 3 3 1 4 3 2 3 8 0 0.250000 106.5949 0.098484 0.934735 Balanced
57 R-BIND (SM) 0054 DB60 61829-76-3 C1C[NH+]=C(N1)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C1=[NH+]CCN1
Mol
Mol
 0.507304 358.445 -0.52560 3 4 65.14 4 3 0 5 3 1 3 5 0 0.181818 105.4628 0.079714 0.921521 Balanced
58 R-BIND (SM) 0055A DB75 / Furamidine 73819-26-8 NC(=[NH2+])C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(N)=[NH2+]
Mol
Mol
 0.385926 306.369 -0.45760 3 4 116.36 4 3 2 3 3 1 1 5 0 0.000000 90.0236 0.086752 0.920572 Balanced
59 R-BIND (SM) 0055B DB75 / Furamidine 73819-26-8 NC(=[NH2+])C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(N)=[NH2+]
Mol
Mol
 0.385926 306.369 -0.45760 3 4 116.36 4 3 2 3 3 1 1 5 0 0.000000 90.0236 0.086752 0.920572 Balanced
60 R-BIND (SM) 0056 Prochlorperazine 58-38-8 C[NH+]1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1
Mol
Mol
 0.881645 374.961 3.16310 3 1 10.92 4 2 0 4 2 0 2 5 0 0.400000 106.7007 0.435685 0.738059 Disc-like
61 R-BIND (SM) 0057 Quinozaline 3 215182-74-4 NC1=[NH+]C(N)=C2C(C=CC(N)=C2N)=N1
Mol
Mol
 0.411853 191.218 -0.62230 5 4 131.11 0 2 1 2 2 1 1 6 0 0.000000 55.9483 0.299075 0.708202 Disc-like
62 R-BIND (SM) 0058 S-Amino Acid Conjugate 1b 1607464-93-6 CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])=CC=C1
Mol
Mol
 0.516382 363.487 0.72970 3 4 126.37 8 2 1 2 2 1 1 8 0 0.352941 98.7656 0.336877 0.833337 Balanced
63 R-BIND (SM) 0059 S-Amino Acid Conjugate 3b 1607464-95-8 CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)[C@@H]([NH3+])CC2=CNC=N2)=CC=C1
Mol
Mol
 0.520324 371.446 1.28330 4 4 127.41 6 3 0 3 3 2 2 9 0 0.176471 99.4512 0.294283 0.849204 Balanced
64 R-BIND (SM) 0060 ST4133609 924821-67-0 CC1=CC=C2C(N)=C(SC2=N1)C(=O)NC1=CC(=CC=C1)C(F)(F)F
Mol
Mol
 0.716267 351.353 4.45802 3 2 68.01 2 3 0 3 3 2 2 8 0 0.125000 88.1666 0.113306 0.900839 Balanced
65 R-BIND (SM) 0061 DPQ 60547-97-9 COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CC[NH2+]CC1
Mol
Mol
 0.800166 290.347 -0.38740 6 2 90.11 3 2 0 3 2 1 2 7 0 0.428571 80.9268 0.218534 0.812307 Balanced
66 R-BIND (SM) 0062 DPQ 6 1815617-60-7 CCC(=O)N1CCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=[NH+]1
Mol
Mol
 0.875866 346.411 0.70690 6 1 95.06 4 2 0 3 2 1 2 8 0 0.470588 94.8991 0.152343 0.869024 Balanced
67 R-BIND (SM) 0063 DPQ 7 1815617-61-8 COC1=C(OC)C=C2C(N)=[NH+]C(=NC2=C1)N1CCN(CC1)C(=O)C(C)C
Mol
Mol
 0.872331 360.438 0.95290 6 1 95.06 4 2 0 3 2 1 2 8 0 0.500000 99.4461 0.135572 0.883735 Balanced
68 R-BIND (SM) 0064 DPQ 8 1134307-50-8 CCCC(=O)N1CCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=[NH+]1
Mol
Mol
 0.857799 360.438 1.09700 6 1 95.06 5 2 0 3 2 1 2 8 0 0.500000 99.5161 0.134088 0.879010 Balanced
69 R-BIND (SM) 0065 DPQ 10 64579-61-9 COC1=C(OC)C=C2C(N)=[NH+]C(=NC2=C1)N1CCN(CC1)C(=O)C1CC1
Mol
Mol
 0.864754 358.422 0.70690 6 1 95.06 4 2 0 4 2 1 2 8 0 0.500000 97.3321 0.125845 0.891911 Balanced
70 R-BIND (SM) 0066 Kaempferol 268225-80-5 OC1=CC=C(C=C1)C1=C(O)C(O)=C2C([O-])=CC(=O)C=C2O1
Mol
Mol
 0.625404 285.231 1.60200 6 3 113.96 1 3 0 3 1 0 1 6 0 0.000000 71.4764 0.202958 0.797703 Balanced
71 R-BIND (SM) 0067 Compound 43 (MTDB) 1063592-32-4 CCOC(=O)C1=CC=CC=C1NC(=O)N1CCCN(CC2=CSC(C)=N2)CC1
Mol
Mol
 0.776413 402.520 3.36802 5 1 74.77 5 2 1 3 2 1 2 8 0 0.450000 109.7352 0.614429 0.843666 Balanced
72 R-BIND (SM) 0068 Compound 1 (2017) 1637443-98-1 CC[NH+](CC)CCOC1=CC=C(NC2=NC(=NC3=CC=CC=C23)C2=C(NC(=O)CC[NH+]3CCN(C)CC3)C=CC=C2)C=C1
Mol
Mol
 0.193597 583.781 2.50280 6 4 88.26 13 4 0 5 4 1 2 9 0 0.382353 173.4128 0.431138 0.966579 Balanced
73 R-BIND (SM) 0069 Targapremir-18a 2089628-28-2 C[NH+]1CCN(CC1)C1=CC=C(C=C1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C
Mol
Mol
 0.066651 665.907 6.80220 4 3 123.45 12 4 4 5 4 1 2 10 0 0.487179 199.5681 0.164972 0.930994 Balanced
74 R-BIND (SM) 0070 Targapremir-210 1049722-30-6 C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC=C2NC(=NC2=C1)C1=CC=CC(OCCCC(=O)NCCCN=[N+]=[N-])=C1
Mol
Mol
 0.074345 593.716 4.08350 5 4 152.13 12 5 4 6 5 2 3 12 0 0.343750 171.8198 0.032162 0.990496 Balanced
75 R-BIND (SM) 0071 Compound 2ab 1178586-99-6 CC(=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H]([NH3+])C[C@@H]([NH3+])C1
Mol
Mol
 0.295072 392.524 -2.14690 3 4 149.40 8 1 2 2 1 0 1 8 0 0.550000 103.8560 0.243615 0.855853 Balanced
76 R-BIND (SM) 0072 NSC260594 744973-99-7 C[N+]1=CC=C(NC2=CC=C(NC(=O)C3=CC=C(NC4=C5C=C(C=CC5=[N+](C)C=C4)[N+]([O-])=O)C=C3)C=C2)C=C1
Mol
Mol
 0.161180 506.566 5.13650 5 3 104.06 7 5 3 5 5 2 2 9 0 0.068966 146.7990 0.094187 0.956021 Balanced
77 R-BIND (SM) 0073 p-Terphenyl 6b 1520919-77-0 COC1=CC(CC[NH3+])=C(C(CC[NH3+])=C1)C1=CC(C)=C(C(C)=C1)C1=CC(CC[NH3+])=C(O)C(CC[NH3+])=C1
Mol
Mol
 0.272538 480.697 0.48924 2 5 140.02 11 3 0 3 3 0 0 6 0 0.379310 140.8412 0.220327 0.860551 Balanced
78 R-BIND (SM) 0074 Phenylquinolone 5 1174719-65-3 CN1C(=CC(=O)C2=CC=CC=C12)C1=CC=C(OCCC[NH+]2CCCCC2)C(N)=C1
Mol
Mol
 0.500774 392.523 2.62540 3 2 61.69 6 3 2 4 3 1 2 5 0 0.375000 118.5641 0.131239 0.947900 Balanced
79 R-BIND (SM) 0075 Phenylquinolone 6 1174719-66-4 CN1C(=CC(=O)C2=CC=CC=C12)C1=CC=C(OCCCN2CC[NH+](C)CC2)C(N)=C1
Mol
Mol
 0.478806 407.538 1.38690 4 2 64.93 6 3 2 4 3 1 2 6 0 0.375000 122.2101 0.068877 0.968821 Balanced
80 R-BIND (SM) 0076 Guanine Analog 25f 1630844-64-2 O=C1NC(NC2CCCCC2)=NC2=C1N=CN2
Mol
Mol
 0.731207 233.275 1.39080 4 3 86.46 2 2 0 3 2 2 2 6 0 0.545455 65.0051 0.174753 0.916792 Balanced
81 R-BIND (SM) 0077 Lysine Analog 8 53526-72-0 [NH3+]CCS(=O)(=O)C[C@H]([NH3+])C([O-])=O
Mol
Mol
 0.456681 197.236 -4.99650 4 2 129.55 5 0 0 0 0 0 0 7 0 0.800000 38.0920 0.317436 0.913995 Balanced
82 R-BIND (SM) 0078 Lysine Analog 9 15219-97-3 [NH3+]CCOC[C@H]([NH3+])C([O-])=O
Mol
Mol
 0.385447 149.170 -4.39470 3 2 104.64 5 0 1 0 0 0 0 5 0 0.800000 30.2572 0.277351 0.821548 Balanced
83 R-BIND (SM) 0079 Lysine Analog 11 39871-25-5 [NH3+]C\C=C\CC([NH3+])C([O-])=O
Mol
Mol
 0.401995 145.182 -3.46500 2 2 95.41 4 0 1 0 0 0 0 4 0 0.500000 33.1952 0.277003 0.830987 Balanced
84 R-BIND (SM) 0080 GQC-05 501662-77-7 C[NH+](C)CCOC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1
Mol
Mol
 0.602372 334.443 3.00944 2 2 42.35 4 4 0 4 4 2 2 4 0 0.285714 103.7524 0.152432 0.871336 Balanced
85 R-BIND (SM) 0081 EBAB 109642-01-5 NC(=[NH2+])C1=CC=C(NCCNC2=CC=C(C=C2)C(N)=[NH2+])C=C1
Mol
Mol
 0.203454 298.394 -1.86060 4 6 127.28 7 2 3 2 2 0 0 6 0 0.125000 90.3070 0.052436 0.957435 Balanced
86 R-BIND (SM) 0082 Pentamidine-Like Compound 2-5 954644-88-3 CC(=O)NC1=CC=CC(NC(=O)C2=CSC(NC(=O)C3=CC=C(Cl)C=C3)=N2)=C1
Mol
Mol
 0.580264 414.874 4.25950 4 3 100.19 5 3 0 3 3 1 1 9 0 0.052632 110.2181 0.179505 0.820759 Balanced
87 R-BIND (SM) 0083 DB1246 915978-92-6 NC(=[NH2+])C1=CC=C(N=C1)C1=CC=C(O1)C1=CC=C(O1)C1=NC=C(C=C1)C(N)=[NH2+]
Mol
Mol
 0.274884 374.404 -0.40760 6 4 155.28 5 4 2 4 4 4 4 8 0 0.000000 103.3156 0.155041 0.849593 Balanced
88 R-BIND (SM) 0084 DB1247 915978-95-9 NC(=[NH2+])C1=CC=C(N=C1)C1=CC=C(S1)C1=CC=C(S1)C1=NC=C(C=C1)C(N)=[NH2+]
Mol
Mol
 0.284509 406.540 0.52940 4 4 129.00 5 4 2 4 4 4 4 8 0 0.000000 114.5376 0.062349 0.940915 Balanced
89 R-BIND (SM) 0085 DB1273 915978-97-1 NC(=[NH2+])C1=CC=C(N=C1)C1=CC=C([Se]1)C1=CC=C([Se]1)C1=NC=C(C=C1)C(N)=[NH2+]
Mol
Mol
 0.151446 500.326 -1.47960 4 4 129.00 5 4 3 4 4 4 4 8 0 0.000000 112.6636 NaN NaN None
90 R-BIND (SM) 0086 Myricetin 529-44-2 OC1=CC(=CC(O)=C1O)C1=C(O)C(O)=C2C([O-])=CC(=O)C=C2O1
Mol
Mol
 0.416493 317.229 1.01320 8 5 154.42 1 3 1 3 1 0 1 8 0 0.000000 74.8060 0.203950 0.797074 Balanced
91 R-BIND (SM) 0087 Anthrafurandione 2a 1623000-36-1 [NH3+]CCNC1=C2OC=CC2=C(NCC[NH3+])C2=C1C(=O)C1=CC=CC=C1C2=O
Mol
Mol
 0.370028 366.421 0.51580 5 4 126.62 6 4 1 4 3 1 1 7 0 0.200000 102.0106 0.462677 0.557609 Disc-like
92 R-BIND (SM) 0088 Anthrathiophenedione 2b 1147123-70-3 [NH3+]CCNC1=C2SC=CC2=C(NCC[NH3+])C2=C1C(=O)C1=CC=CC=C1C2=O
Mol
Mol
 0.372366 382.489 0.98430 4 4 113.48 6 4 1 4 3 1 1 7 0 0.200000 107.6216 0.475556 0.545722 Disc-like
93 R-BIND (SM) 0089 Aminosulfonylarylisoxazole 2 894898-14-7 CC1=NOC(=C1C)C1=CC=C(C)C(=C1)S(=O)(=O)N1CCC2=CC=CC=C12
Mol
Mol
 0.700424 368.458 4.01826 4 0 63.41 3 3 0 4 3 1 2 6 0 0.250000 100.8278 0.434929 0.703345 Disc-like
94 R-BIND (SM) 0090 Aminosulfonylarylisoxazole 4 894910-05-5 COC1=CC=C(C=C1S(=O)(=O)N1CCC2=CC=CC=C2C1)C1=C(C)C(C)=NO1
Mol
Mol
 0.669807 398.484 3.71404 5 0 72.64 4 3 0 4 3 1 2 7 0 0.285714 105.7068 0.375171 0.832765 Balanced
95 R-BIND (SM) 0091 PK4C9 172286-77-0 OC1=CC=C2C(NC=C2C(=O)C2=NC(=CN2)C(=O)C2=CNC3=CC=CC=C23)=C1
Mol
Mol
 0.362243 370.368 3.53990 4 4 114.63 4 5 1 5 5 3 3 7 0 0.000000 103.7149 0.088490 0.964699 Balanced
96 R-BIND (SM) 0092 Risdiplam 1825352-65-5 CC1=CN2N=C(C=C(C)C2=N1)C1=CC(=O)N2C=C(C=CC2=N1)N1CC[NH2+]C2(CC2)C1
Mol
Mol
 0.539450 402.482 0.93704 5 1 84.41 2 4 0 6 4 4 5 8 1 0.363636 113.8874 0.093573 0.951623 Balanced
97 R-BIND (SM) 0093 SMN-C2 1446311-56-3 CC[NH+]1CCN(C[C@@H]1C)C1=CC=C2C=C(C3=CN4C=C(C)N=C(C)C4=N3)C(=O)OC2=C1
Mol
Mol
 0.517037 418.521 2.23284 5 1 68.08 3 4 1 5 4 3 4 7 0 0.375000 121.9847 0.068766 0.954970 Balanced
98 R-BIND (SM) 0094 SMN-C3 1449597-34-5 CC[NH+]1CCN(CC1)C1=CN2C(=O)C=C(N=C2C(C)=C1)C1=NN2C=C(C)N=C(C)C2=C1
Mol
Mol
 0.538639 418.525 1.05426 5 1 72.24 3 4 0 5 4 4 5 8 0 0.391304 121.1047 0.080669 0.939032 Balanced
99 R-BIND (SM) 0095 SMN-C5 1449592-94-2 C[NH+]1CCN(CC1)C1=CN2C(=O)C=C(N=C2C=C1)C1=CN2C=C(C)N=C2C(F)=C1
Mol
Mol
 0.547234 393.446 0.79142 4 1 59.35 2 4 0 5 4 4 5 8 0 0.285714 109.1767 0.082492 0.941320 Balanced
100 R-BIND (SM) 0096 Quindoline CK1-14 2064233-27-6 C(CN1C=C(CNC2=C3C=CC=CC3=[NH+]C3=C2OC2=C3C=CC=C2)N=N1)C[NH+]1CCCCC1
Mol
Mol
 0.405930 442.567 3.21580 4 2 74.46 7 5 0 6 5 3 4 7 0 0.346154 129.1621 0.234817 0.837549 Balanced
101 R-BIND (SM) 0097 Topotecan 123948-87-8 CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC(O)=C(C[NH+](C)C)C1=C3)C2=O
Mol
Mol
 0.413694 422.461 0.42970 6 3 106.09 3 4 1 5 3 2 4 8 0 0.347826 112.7043 0.147432 0.906325 Balanced
102 R-BIND (SM) 0098 Triptycene 1 1918128-28-5 [NH3+]CCCC[C@H]([NH3+])C(=O)NC1=CC2=C(C=C1)C1C3=CC=C(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C=C3C2C2=C1C=CC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])=C2
Mol
Mol
 0.050181 689.950 -1.44260 3 9 253.14 18 5 1 6 3 0 0 12 0 0.447368 191.9517 0.520766 0.580336 Disc-like
103 R-BIND (SM) 0099 Bisamidinium 6 1641611-81-5 NC1=NC(N)=C(CCCNC(=[NH2+])C2=CC=C(C=C2)C(=[NH2+])NCCCC2=C(N)[NH+]=C(N)N=C2N)C(N)=[NH+]1
Mol
Mol
 0.072391 496.628 -4.94580 10 10 285.42 10 3 3 3 3 2 2 14 0 0.272727 139.2180 0.089620 0.972174 Balanced
104 R-BIND (SM) 0100 Bisamidinium 8 1641611-82-6 NC1=NC(N)=C(CCCCNC(=[NH2+])C2=CC=C(C=C2)C(=[NH2+])NCCCCC2=C(N)[NH+]=C(N)N=C2N)C(N)=[NH+]1
Mol
Mol
 0.061900 524.682 -4.16560 10 10 285.42 12 3 3 3 3 2 2 14 0 0.333333 148.4520 0.032029 0.994738 Balanced
105 R-BIND (SM) 0101 Bisamidinium 10 1641611-84-8 NC1=NC(N)=C(CCCNC(=[NH2+])C2=CC(=CC=C2)C(=[NH2+])NCCCC2=C(N)N=C(N)[NH+]=C2N)C(N)=[NH+]1
Mol
Mol
 0.072391 496.628 -4.94580 10 10 285.42 10 3 3 3 3 2 2 14 0 0.272727 139.2180 0.319490 0.768009 Balanced
106 R-BIND (SM) 0102 Bisamidinium 11 1641611-85-9 NC1=NC(N)=C(CCCCNC(=[NH2+])C2=CC=CC(=C2)C(=[NH2+])NCCCCC2=C(N)[NH+]=C(N)N=C2N)C(N)=[NH+]1
Mol
Mol
 0.061900 524.682 -4.16560 10 10 285.42 12 3 3 3 3 2 2 14 0 0.333333 148.4520 0.047416 0.976272 Balanced
107 R-BIND (SM) 0103 Acridine 1 1428133-12-3 CC(=O)NCCC[NH2+]CCC[NH2+]CCCNC(=O)C1=C2[NH+]=C3C=CC=CC3=C(NCCCCNC3=NC(N)=NC(N)=[NH+]3)C2=CC=C1
Mol
Mol
 0.044579 634.834 -0.95720 8 8 221.58 20 4 2 4 4 2 2 14 0 0.437500 179.8223 0.045955 0.974006 Balanced
108 R-BIND (SM) 0104 Acridine 5 1818413-43-2 NC1=NC(N)=[NH+]C(NCCCCNC2=C3C=CC=CC3=[NH+]C3=C(C=CC=C23)C(=O)NCCN(CC[NH3+])CC[NH3+])=N1
Mol
Mol
 0.067300 550.716 -1.60460 8 7 217.78 15 4 2 4 4 2 2 13 0 0.370370 155.9190 0.244806 0.843167 Balanced
109 R-BIND (SM) 0105 Acridine 6 1818413-44-3 NC1=NC(N)=[NH+]C(NCCCCNC2=C3C=CC=CC3=[NH+]C3=C(C=CC=C23)C(=O)NCCN(CC[NH3+])CCNC(=O)CC2=CNC=N2)=N1
Mol
Mol
 0.043187 657.808 -0.76450 10 8 247.92 18 5 2 5 5 3 3 16 0 0.343750 183.4653 0.377669 0.714114 Disc-like
110 R-BIND (SM) 0106 Bisamidinium 3 1462962-50-0 NC1=NC(N)=[NH+]C(NCCCCNC(=[NH2+])C2=CC=C(C=C2)C(=[NH2+])NCCCCNC2=[NH+]C(N)=NC(N)=N2)=N1
Mol
Mol
 0.053761 526.658 -4.80120 12 10 283.22 14 3 3 3 3 2 2 16 0 0.363636 144.7886 0.313136 0.736709 Disc-like
111 R-BIND (SM) 0107 Ethidium-Arg Conjugate 17 - C[N+]1=C(C2=CC=CC(=C2)C(=O)NCCCCCC(=O)NCCC(=O)NC(CCCNC(N)=[NH2+])C([O-])=O)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2
Mol
Mol
 0.017165 684.822 -0.87630 9 8 246.99 17 4 6 4 4 1 1 14 0 0.333333 190.6129 0.512056 0.671439 Disc-like
112 R-BIND (SM) 0108 Ethidium-Arg Conjugate 20 - COC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCNC(=O)CCCCCNC(=O)C1=CC(=CC=C1)C1=[N+](C)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2
Mol
Mol
 0.014601 699.857 0.54680 9 8 233.16 17 4 7 4 4 1 1 14 0 0.351351 197.6219 0.247014 0.822217 Balanced
113 R-BIND (SM) 0109 S-Amino Acid Conjugate 13b 1607465-21-3 / 1607465-25-7 CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)C(CNC(=O)[C@@H]([NH3+])CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])=CC=C1
Mol
Mol
 0.093428 579.772 -2.64660 5 8 239.85 17 2 1 2 2 1 1 14 0 0.500000 151.9882 0.341425 0.785499 Balanced
114 R-BIND (SM) 0110 S-Amino Acid Conjugate 14b 1607465-22-4 / 1607465-26-8 CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)C(CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])=CC=C1
Mol
Mol
 0.044580 635.800 -6.58380 9 12 311.85 17 2 3 2 2 1 1 18 0 0.423077 165.4890 0.399383 0.760728 Balanced
115 R-BIND (SM) 0111 Pyrido[2,3-d]pyrimidine 1-3 - CC1CC2=C(NC1=O)N=C(NCC1=CC=C(CNC3=NC(N)=C4CC(C)C(=O)NC4=[NH+]3)C=C1)N=C2N
Mol
Mol
 0.296822 489.564 1.33570 9 6 187.11 6 3 0 5 3 2 4 12 0 0.333333 135.7403 0.087010 0.930753 Balanced
116 R-BIND (SM) 0112 Daunorubicin Hydrochloride 23541-50-6 COC1=C2C(=O)C3=C(C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)C4=C3O)C(C)=O)C(=O)C2=CC=C1
Mol
Mol
 0.294986 528.534 0.31210 10 5 187.46 4 3 1 5 2 0 1 11 0 0.444444 129.0433 0.331396 0.758802 Balanced
117 R-BIND (SM) 0113 Compound 5 827327-28-6 COC1=CC=C(C=C1)C1=C[NH+]=C(NCC2=CC=CC(OC)=C2)N1C
Mol
Mol
 0.757692 324.404 3.13550 3 1 49.56 6 3 0 3 3 1 1 5 0 0.210526 94.2774 0.091490 0.995564 Balanced
118 R-BIND (SM) 0114 Compound 16 892355-60-1 CC1=CC=C2NC(=NC2=C1)C1=C(N)N(CC1=O)C1CCCC1
Mol
Mol
 0.891592 296.374 2.32592 4 2 75.01 2 2 0 4 2 1 2 5 0 0.411765 85.9071 0.135112 0.906237 Balanced
119 R-BIND (SM) 0115 1a HCl salt: 80427-58-3; Free base: 78250-23-4 C[NH+](C)CCOC1=C2C=CC=CC2=C2C3=CC=CC=C3C(=O)C2=C1
Mol
Mol
 0.626847 318.396 2.57450 2 1 30.74 4 4 0 4 3 0 0 3 0 0.190476 95.9892 0.226707 0.802670 Balanced
120 R-BIND (SM) 0116 1b 325695-37-2 OC(C[NH2+]CC1CCCO1)CN1C2=C(C=C(Br)C=C2)C2=C1C=CC(Br)=C2
Mol
Mol
 0.565112 483.224 3.42280 2 2 51.00 6 3 0 4 3 1 2 6 0 0.400000 111.4842 0.584461 0.793597 Balanced
121 R-BIND (SM) 0117 2a 445471-41-0 FC1=C(F)C(SC2=CC=C(Cl)C=C2)=C(F)C(=N1)N1CC[NH2+]CC1
Mol
Mol
 0.854241 360.812 2.68690 3 1 32.74 3 2 1 3 2 1 2 8 0 0.266667 83.5584 0.332057 0.837415 Balanced
122 R-BIND (SM) 0118 Compound 2 81531-57-9 CC[NH+](CC)CC[N+]1=CC2=C(C)C3=C(NC4=C3C=C(O)C=C4)C(C)=C2C=C1
Mol
Mol
 0.469053 363.505 3.00894 1 3 44.34 5 4 1 4 4 2 2 4 0 0.347826 111.5562 0.165682 0.866017 Balanced
123 R-BIND (SM) 0119 Compound 3 58337-35-2 CC1=C2C=C[N+](C)=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1
Mol
Mol
 0.473440 277.347 3.62124 1 2 39.90 0 4 1 4 4 2 2 3 0 0.166667 85.6255 0.202880 0.800537 Balanced
124 R-BIND (SM) 0120 Compound 4 10371-86-5 COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1
Mol
Mol
 0.555765 276.339 4.49474 2 1 37.91 1 4 0 4 4 2 2 3 0 0.166667 87.1317 0.181633 0.821251 Balanced
125 R-BIND (SM) 0121 Compound 18 (intronistat A) 2271357-06-1 CC(=O)C1=CC=C(C=C1)C1=CC=C2OC(=CC2=C1)C(=O)C1=CC(O)=C([O-])C(O)=C1
Mol
Mol
 0.511828 387.367 4.01820 6 2 110.80 4 4 1 4 4 1 1 6 0 0.043478 104.3046 0.116037 0.909532 Balanced
126 R-BIND (SM) 0122 Compound 19 (intronistat B) 2378523-06-7 OC1=CC(=CC(O)=C1[O-])C(=O)C1=CC2=CC(=CC=C2O1)C(=O)NCC[NH+]1CCCC1
Mol
Mol
 0.439889 410.426 0.55710 6 4 127.27 6 3 1 4 3 1 2 8 0 0.272727 105.9950 0.337540 0.728597 Disc-like
127 R-BIND (SM) 0123 Piperine 94-62-2 O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1
Mol
Mol
 0.632788 285.343 2.99720 3 0 38.77 3 1 2 3 1 0 2 4 0 0.352941 81.1700 0.060122 0.952187 Balanced
128 R-BIND (SM) 0124 Compound 3 - COC1=CC=C(C=C1)C(=O)C1=NC2=C(C(=O)OC3=CC=CC=C23)C(=C1N)C1=CC=CC=C1
Mol
Mol
 0.253193 422.440 4.83000 6 1 95.42 4 5 3 5 5 2 2 6 0 0.038462 124.0599 0.298127 0.732786 Disc-like
129 R-BIND (SM) 0125 Compound 15 - COC1=CC=C(C=C1)C(=O)C1=NC2=C(C(=O)OC3=CC=C(Br)C=C23)C(=C1N)C1=CC=CC=C1
Mol
Mol
 0.195982 501.336 5.59250 6 1 95.42 4 5 3 5 5 2 2 7 0 0.038462 131.7599 0.357409 0.668264 Disc-like
130 R-BIND (SM) 0126 PyDH2 2377694-16-9 C[N+]1=CC=C(C=NNC(=O)C2=CC=CC(=N2)C(=O)NN=CC2=C3C=CC=CC3=[N+](C)C=C2)C2=CC=CC=C12
Mol
Mol
 0.211469 503.566 2.56480 3 2 103.57 6 5 3 5 5 3 3 9 0 0.068966 144.6054 0.248902 0.773753 Balanced
131 R-BIND (SM) 0127 PhenDH2 2377694-45-4 C[N+]1=CC=C(C=NNC(=O)C2=NC3=C(C=CC4=C3N=C(C=C4)C(=O)NN=CC3=C4C=CC=CC4=[N+](C)C=C3)C=C2)C2=CC=CC=C12
Mol
Mol
 0.127698 604.674 4.26620 4 2 116.46 6 7 4 7 7 4 4 10 0 0.055556 177.4124 0.421970 0.599307 Disc-like
132 R-BIND (SM) 0128 Pseudopalmatine 19716-66-6 COC1=CC2=CC3=[N+](CCC4=CC(OC)=C(OC)C=C34)C=C2C=C1OC
Mol
Mol
 0.675155 352.410 3.38480 4 0 40.80 4 3 1 4 3 1 2 5 0 0.285714 99.4910 0.193887 0.840124 Balanced
133 R-BIND (SM) 0129 4a-10 - CSC1=CC=C(\C=C\C2=CC3=C(NCC[NH+]4CCCC4)C4=C([NH+]=C3C=C2)C2=C(O4)C=CC=C2)C=C1
Mol
Mol
 0.237086 481.665 5.53620 3 2 43.75 7 5 2 6 5 2 3 5 0 0.233333 148.2201 0.213125 0.815614 Balanced
134 R-BIND (SM) 0130 4a-16 - CSC1=CC=C(\C=C\C2=CC3=C(NCCN4CC[NH+](C)CC4)C4=C([NH+]=C3C=C2)C2=C(O4)C=CC=C2)C=C1
Mol
Mol
 0.246442 510.707 4.68780 4 2 46.99 7 5 2 6 5 2 3 6 0 0.258065 156.4831 0.266852 0.778065 Balanced
135 R-BIND (SM) 0131 ThT-NE - CCN(CC)C1=CC=C(C=C1)C1=[N+](C)C2=CC=C(C)C=C2S1
Mol
Mol
 0.641298 311.474 4.54742 1 0 7.12 4 3 1 3 3 1 1 3 0 0.315789 96.7350 0.093430 0.932228 Balanced
136 R-BIND (SM) 0132A Targaprimir-515/885 - C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C
Mol
Mol
 0.049422 705.932 6.67850 5 4 152.13 12 5 4 6 5 2 3 12 0 0.475000 209.2198 0.141203 0.935357 Balanced
137 R-BIND (SM) 0132B Targaprimir-515/885 - C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C
Mol
Mol
 0.049422 705.932 6.67850 5 4 152.13 12 5 4 6 5 2 3 12 0 0.475000 209.2198 0.141203 0.935357 Balanced
138 R-BIND (SM) 0133 CP2 - CS\C(=N/C1=CC=C(Cl)C=C1)N1CC=CC2=CC=CC=C12
Mol
Mol
 0.529229 314.841 5.22390 2 0 15.60 1 2 2 3 2 0 1 4 0 0.117647 94.8840 0.186812 0.958105 Balanced
139 R-BIND (SM) 0134 CP6 - FC1=CC2=C(SCC3=CC=CC=C3)C=NN=C2C=C1
Mol
Mol
 0.671112 270.332 4.06120 3 0 25.78 3 3 1 3 3 1 1 4 0 0.066667 75.4990 0.532133 0.730650 Disc-like
140 R-BIND (SM) 0135 CP13 - CC1=CC2=CC=CC=C2N=C1C1=C(F)C=CC=C1
Mol
Mol
 0.612816 237.277 4.34932 1 0 12.89 1 3 0 3 3 1 1 2 0 0.062500 71.8740 0.226442 0.870946 Balanced
141 R-BIND (SM) 0136 BIX01294 1808255-64-2 COC1=CC2=NC(=NC(NC3CC[NH+](CC4=CC=CC=C4)CC3)=C2C=C1OC)N1CCC[NH+](C)CC1
Mol
Mol
 0.457989 492.668 1.03120 6 3 68.39 7 3 0 5 3 1 3 8 0 0.500000 143.5801 0.637383 0.689019 Disc-like
142 R-BIND (SM) 0137 ADQ 1992782-24-7 [O-]C1=C(OC2=NC3=CC(=CC=C3NC12)[N+]([O-])=O)C1=CC=C(C=C1)C1OC2=[NH+]C3=C(NC2=C1[O-])C=CC(=C3)[N+]([O-])=O
Mol
Mol
 0.316665 539.440 0.96590 10 3 201.25 4 3 2 7 3 0 4 14 0 0.076923 135.2499 0.122080 0.928206 Balanced
143 R-BIND (SM) 0138 Compound 9 - NC1=C(N=C2N(CC3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1
Mol
Mol
 0.373586 512.575 1.72180 9 1 133.30 5 5 0 6 5 4 5 11 0 0.192308 142.1309 0.169090 0.889689 Balanced
144 R-BIND (SM) 0139 Compound 10 - NC1=C(N=C2N(CCC3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1
Mol
Mol
 0.352171 526.602 1.91620 9 1 133.30 6 5 0 6 5 4 5 11 0 0.222222 146.7329 0.226056 0.790908 Balanced
145 R-BIND (SM) 0140 Compound 11 - NC1=C(N=C2N(CC[NH+]3CCN(CC3)C3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1
Mol
Mol
 0.260005 611.732 0.07860 10 2 140.98 7 5 0 7 5 4 6 13 0 0.322581 170.8056 0.314110 0.763514 Balanced
146 R-BIND (SM) 0141 Compound 12 - NC1=C(N=C2N(CCC[NH+]3CCN(CC3)C3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1
Mol
Mol
 0.250085 625.759 0.46870 10 2 140.98 8 5 0 7 5 4 6 13 0 0.343750 175.4226 0.310682 0.794853 Balanced
147 R-BIND (SM) 0142 Compound 4d - CN(C)C1=CC=C(C=CC(=O)NC2=CC=C(CNC3=NC4=CC=C(C=C4N=C3NCCCN3CC[NH+](C)CC3)[N+]([O-])=O)C=C2)C=C1
Mol
Mol
 0.076375 624.770 3.50030 9 4 133.00 13 4 4 5 4 1 2 12 0 0.323529 184.5612 0.236468 0.900837 Balanced
148 R-BIND (SM) 0143 Compound 3b - C[NH+](C)CCCNC1=NC2=CC(=CC=C2N=C1NCCCN1CC[NH+](C)CC1)[N+]([O-])=O
Mol
Mol
 0.207577 432.573 -0.88320 7 4 105.10 11 2 3 3 2 1 2 10 0 0.619048 123.1442 0.340595 0.708134 Disc-like
149 R-BIND (SM) 0144 Compound 4a - C[NH+](C)CCCNC1=NC2=CC(=CC=C2N=C1NCC1=CC=C(NC(=O)CCCC[C@H]2SCC3NC(=O)NC23)C=C1)[N+]([O-])=O
Mol
Mol
 0.064641 622.776 2.76090 9 6 167.65 15 3 4 5 3 1 3 14 0 0.466667 173.3326 0.221169 0.812023 Balanced
150 R-BIND (SM) 0145 Compound 4c - C[NH+]1CCN(CCCNC2=NC3=CC(=CC=C3N=C2NCC2=CC=C(NC(=O)CCCCC3SCC4NC(=O)NC34)C=C2)[N+]([O-])=O)CC1
Mol
Mol
 0.060801 677.856 2.44670 10 6 170.89 15 3 4 6 3 1 4 15 0 0.515152 188.7156 0.535768 0.936694 Balanced
151 R-BIND (SM) 0146 bPGN 56208-07-2 CCCC[C@H]1CCCCCCC2=C1C=C(N2)C=C1N=CC(C2=CC=CN2)=C1OC
Mol
Mol
 0.572010 391.559 6.60620 1 2 53.17 6 2 0 4 2 2 3 4 0 0.480000 121.0384 0.376286 0.919954 Balanced
152 R-BIND (SM) 0147 Obatoclax 803712-67-6 COC1=C(C=NC1=CC1=C(C)C=C(C)N1)C1=CC2=CC=CC=C2N1
Mol
Mol
 0.728764 317.392 4.59584 1 2 53.17 3 3 0 4 3 2 3 4 0 0.150000 98.9634 0.113186 0.925737 Balanced
153 R-BIND (SM) 0148 Prodigiosin 82-89-3 CCCCCC1=C(C)NC(C=C2N=CC(C3=CC=CN3)=C2OC)=C1
Mol
Mol
 0.701940 323.440 4.86692 1 2 53.17 7 2 1 3 2 2 3 4 0 0.350000 99.9494 0.259085 0.834861 Balanced
154 R-BIND (SM) 0149 BRX1555 1338684-42-6 CC1=CC2=C(C=C1C)N(CCCC1=CC=CC=C1)C1=NC(=O)[N-]C(=O)C1=N2
Mol
Mol
 0.523111 359.409 2.46334 5 0 78.95 4 4 1 4 2 0 2 6 0 0.238095 104.2470 0.464084 0.677384 Disc-like
155 R-BIND (SM) 0150 RG7800 1449598-06-4 CCC1=NC(C)=CN2N=C(C=C12)C1=CC(=O)N2C=C(C=C(C)C2=N1)C1CC[NH+](C)CC1
Mol
Mol
 0.553481 417.537 1.97554 4 1 69.00 3 4 0 5 4 4 5 7 0 0.416667 120.8907 0.093154 0.928777 Balanced
156 R-BIND (SM) 0151 Compound 8 802554-75-2 O=C(NC1=CC=C(C=C1)C1=[NH+]CCN1)C1=CC(=CC(=C1)C(=O)NC1=CC=C(C=C1)C1=[NH+]CCN1)C(=O)NC1=CC=C(C=C1)C1=[NH+]CCN1
Mol
Mol
 0.100029 642.744 -2.26530 6 9 165.30 9 4 0 7 4 0 3 12 0 0.166667 183.4518 0.498395 0.506034 Disc-like
157 R-BIND (SM) 0152 Compound 10 801985-13-7 O=C(NC1=CC(=CC=C1)C1=[NH+]CCN1)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)NC1=CC=CC(=C1)C1=[NH+]CCN1
Mol
Mol
 0.211645 530.632 0.71900 4 6 110.20 7 4 0 6 4 0 2 8 0 0.125000 156.5512 0.050591 0.960333 Balanced
158 R-BIND (SM) 0153 Linifanib 796967-16-3 CC1=CC(NC(=O)NC2=CC=C(C=C2)C(C=C)=C2CN[NH+]=C2N)=C(F)C=C1
Mol
Mol
 0.569914 366.420 1.67372 3 5 93.15 4 2 0 3 2 0 1 7 0 0.100000 105.4972 0.118714 0.929681 Balanced